N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide

C12H13BrF3NO — CID 114310617

IUPACN-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(CBr)NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13BrF3NO/c1-8(7-13)17-11(18)6-9-2-4-10(5-3-9)12(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyXXHCVAQLTYQIKW-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.15
Rot. Bonds4

About N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide

N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 114310617) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID114310617
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC NameN-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(CBr)NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13BrF3NO/c1-8(7-13)17-11(18)6-9-2-4-10(5-3-9)12(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyXXHCVAQLTYQIKW-UHFFFAOYSA-N
XLogP3.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-N-(1-bromopropan-2-yl)acetamide
CID 114310589
N-(1-bromo-4-methylpentan-3-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 106355026
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
N-(1-bromopropan-2-yl)-2-(4-methoxyphenyl)acetamide
CID 114310520
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 76935917
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
N-(1-amino-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 65191111
N-(2-bromopropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114308761
N-(1-pyridin-4-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272046
3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 116564980
N-(2-chloropropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 113271516
(2R)-3-hydroxy-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 80751533

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide (CID 114310617) is N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide is CC(CBr)NC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XXHCVAQLTYQIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-8(7-13)17-11(18)6-9-2-4-10(5-3-9)12(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide?
N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 324.14 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 114310617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).